GENERAL INFO
| Title: | Cyphenothrin_RR_CONF697_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413600 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.417557 |
| O1 | C11 | 1.347017 |
| O2 | C11 | 1.205701 |
| O3 | C20 | 1.361763 |
| O3 | C23 | 1.371095 |
| N4 | C17 | 1.148816 |
| C5 | C7 | 1.523598 |
| C5 | C9 | 1.509534 |
| C5 | C6 | 1.489014 |
| C5 | C8 | 1.508417 |
| C6 | C7 | 1.517608 |
| C6 | C10 | 1.486156 |
| C6 | H29 | 1.088102 |
| C7 | H30 | 1.084051 |
| C7 | C11 | 1.465985 |
| C8 | H31 | 1.091887 |
| C8 | H32 | 1.087644 |
| C8 | H33 | 1.091999 |
| C9 | H36 | 1.092114 |
| C9 | H34 | 1.090286 |
| C9 | H35 | 1.091655 |
| C10 | H37 | 1.086914 |
| C10 | C12 | 1.335290 |
| C12 | C14 | 1.498390 |
| C12 | C13 | 1.498181 |
| C13 | H40 | 1.092848 |
| C13 | H38 | 1.088140 |
| C13 | H39 | 1.093944 |
| C14 | H41 | 1.093066 |
| C14 | H42 | 1.093346 |
| C14 | H43 | 1.089945 |
| C15 | H44 | 1.094406 |
| C15 | C17 | 1.470173 |
| C15 | C16 | 1.508218 |
| C16 | C19 | 1.386184 |
| C16 | C18 | 1.390279 |
| C18 | C20 | 1.386877 |
| C18 | H45 | 1.083594 |
| C19 | H46 | 1.082441 |
| C19 | C21 | 1.388726 |
| C20 | C22 | 1.390918 |
| C21 | C22 | 1.383598 |
| C21 | H47 | 1.081869 |
| C22 | H48 | 1.082743 |
| C23 | C25 | 1.385966 |
| C23 | C24 | 1.389491 |
| C24 | H49 | 1.082720 |
| C24 | C26 | 1.386625 |
| C25 | H50 | 1.082749 |
| C25 | C27 | 1.388249 |
| C26 | H51 | 1.082270 |
| C26 | C28 | 1.388802 |
| C27 | H52 | 1.082085 |
| C27 | C28 | 1.387309 |
| C28 | H53 | 1.081955 |
Solvation input
| CPCM Dielectric | -0.03150463Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1210.10630937 | Eh |
| Nuclear Repulsion | 2515.27403644 | Eh |
| Electronic Energy | -3725.38034582 | Eh |
| One Electron Energy | -6641.81807938 | Eh |
| Two Electron Energy | 2916.43773356 | Eh |
| Potential Energy | -2414.82830353 | Eh |
| Kinetic Energy | 1204.72199416 | Eh |
| Virial Ratio | 2.00446934 | |
| Dispersion correction | -0.026028970 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.80692 | -27.63655 | 1.17037 |
| y | 14.84206 | -15.33113 | -0.48907 |
| z | -4.16229 | 1.82739 | -2.33489 |
| μ [Debye] | 6.75405 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10630937 | Eh |
| Final Single Point Energy | -1210.13233834 | |
| CPCM Dielectric | -0.03150463 | Eh |
| Nuclear Repulsion | 2515.27403644 | Eh |
| Dispersion correction | -0.026028970 | Eh |
Report data
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